1-benzyl-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

• ChemBase ID: 282694
• Molecular Formular: C17H20N2
• Molecular Mass: 252.3541
• Monoisotopic Mass: 252.16264865
• SMILES: N1(c2c(NC(CC1)C)cccc2)Cc1ccccc1
• Canonical SMILES: CC1CCN(c2c(N1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C17H20N2/c1-14-11-12-19(13-15-7-3-2-4-8-15)17-10-6-5-9-16(17)18-14/h2-10,14,18H,11-13H2,1H3
• InChIKey: XNMMBZALYPPNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
• IUPAC Traditional name: 1-benzyl-4-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepine
• Synonyms: 1-benzyl-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

Database IDs

• MDL Number: MFCD20441647
• PubChem SID: 180668225
• PubChem CID: 54595472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4648674
• LogD (pH = 7.4): 3.5818348
• Log P: 3.5835507
• Molar Refractivity: 82.6082 cm^3
• Polarizability: 30.735592 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 4.288

Product Information

• Purity: 95%